anonymous_namespace{listed_forces.cpp} Namespace Reference

Functions
bool	isPairInteraction (InteractionFunction ftype)
	Return true if ftype is an explicit pair-listed LJ or COULOMB interaction type: bonded LJ (usually 1-4), or special listed non-bonded for FEP.
BondedKernelFlavor	selectBondedKernelFlavor (const gmx::StepWorkload &stepWork, const bool useSimdKernels, const bool havePerturbedInteractions)
	Returns the bonded kernel flavor. More...

Function Documentation

BondedKernelFlavor anonymous_namespace{listed_forces.cpp}::selectBondedKernelFlavor	(	const gmx::StepWorkload &	stepWork,
		const bool	useSimdKernels,
		const bool	havePerturbedInteractions
	)

Returns the bonded kernel flavor.

Note that energies are always requested when the virial is requested (performance gain would be small). Note that currently we do not have bonded kernels that do not compute forces.